Direct ab initio dynamics studies of the hydrogen abstraction reaction: AsH3+H → AsH2+H2

Xin Yu; Shen Min Li; Jing Yao Liu; Zhen Feng Xu; Ze Sheng Li; Chia Chung Sun

doi:10.1016/S0009-2614(00)00228-1

Direct ab initio dynamics studies of the hydrogen abstraction reaction: AsH₃+H → AsH₂+H₂

Xin Yu^*, Shen Min Li, Jing Yao Liu, Zhen Feng Xu, Ze Sheng Li, Chia Chung Sun

^*Corresponding author for this work

Jilin University

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

The hydrogen abstraction reaction AsH₃+H → AsH₂+H₂ has been studied by direct dynamics method. The potential energy surface information is obtained at the UQCISD/6-311+G^** level of theory. Energies along the minimum energy path are improved by G2//QCISD calculations. The reaction thermal rate constants for the temperature range 200-1600 K are calculated by CVT/SCT method. The results show that the variational effect is small and in the lower temperature range, the small curvature effect is important for the title reaction. Good agreement with experimental values is found for the rate constants over the measured temperature range.

Original language	English
Pages (from-to)	123-128
Number of pages	6
Journal	Chemical Physics Letters
Volume	320
Issue number	1-2
DOIs	https://doi.org/10.1016/S0009-2614(00)00228-1
Publication status	Published - 31 Mar 2000
Externally published	Yes

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10.1016/S0009-2614(00)00228-1

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title = "Direct ab initio dynamics studies of the hydrogen abstraction reaction: AsH3+H → AsH2+H2",

abstract = "The hydrogen abstraction reaction AsH3+H → AsH2+H2 has been studied by direct dynamics method. The potential energy surface information is obtained at the UQCISD/6-311+G** level of theory. Energies along the minimum energy path are improved by G2//QCISD calculations. The reaction thermal rate constants for the temperature range 200-1600 K are calculated by CVT/SCT method. The results show that the variational effect is small and in the lower temperature range, the small curvature effect is important for the title reaction. Good agreement with experimental values is found for the rate constants over the measured temperature range.",

author = "Xin Yu and Li, {Shen Min} and Liu, {Jing Yao} and Xu, {Zhen Feng} and Li, {Ze Sheng} and Sun, {Chia Chung}",

year = "2000",

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doi = "10.1016/S0009-2614(00)00228-1",

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journal = "Chemical Physics Letters",

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TY - JOUR

T1 - Direct ab initio dynamics studies of the hydrogen abstraction reaction

T2 - AsH3+H → AsH2+H2

AU - Yu, Xin

AU - Li, Shen Min

AU - Liu, Jing Yao

AU - Xu, Zhen Feng

AU - Li, Ze Sheng

AU - Sun, Chia Chung

PY - 2000/3/31

Y1 - 2000/3/31

N2 - The hydrogen abstraction reaction AsH3+H → AsH2+H2 has been studied by direct dynamics method. The potential energy surface information is obtained at the UQCISD/6-311+G** level of theory. Energies along the minimum energy path are improved by G2//QCISD calculations. The reaction thermal rate constants for the temperature range 200-1600 K are calculated by CVT/SCT method. The results show that the variational effect is small and in the lower temperature range, the small curvature effect is important for the title reaction. Good agreement with experimental values is found for the rate constants over the measured temperature range.

AB - The hydrogen abstraction reaction AsH3+H → AsH2+H2 has been studied by direct dynamics method. The potential energy surface information is obtained at the UQCISD/6-311+G** level of theory. Energies along the minimum energy path are improved by G2//QCISD calculations. The reaction thermal rate constants for the temperature range 200-1600 K are calculated by CVT/SCT method. The results show that the variational effect is small and in the lower temperature range, the small curvature effect is important for the title reaction. Good agreement with experimental values is found for the rate constants over the measured temperature range.

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DO - 10.1016/S0009-2614(00)00228-1

M3 - Article

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SN - 0009-2614

VL - 320

SP - 123

EP - 128

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-2

ER -

Direct ab initio dynamics studies of the hydrogen abstraction reaction: AsH₃+H → AsH₂+H₂

Abstract

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